N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide

C16H15ClN2OS — CID 107578779

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2scc(C)c2Cl)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-6-12(4-3-5-18)8-13(7-10)19-16(20)15-14(17)11(2)9-21-15/h6-9H,5,18H2,1-2H3,(H,19,20)
InChIKeyLTAAYEJKGYBOMY-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.58
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 107578779) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID107578779
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2scc(C)c2Cl)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-6-12(4-3-5-18)8-13(7-10)19-16(20)15-14(17)11(2)9-21-15/h6-9H,5,18H2,1-2H3,(H,19,20)
InChIKeyLTAAYEJKGYBOMY-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404204
N-(3-bromo-5-methylphenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103526991
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404165
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 62958354
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406036

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide (CID 107578779) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide is Cc1cc(C#CCN)cc(NC(=O)c2scc(C)c2Cl)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is LTAAYEJKGYBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-6-12(4-3-5-18)8-13(7-10)19-16(20)15-14(17)11(2)9-21-15/h6-9H,5,18H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 318.83 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 107578779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).